1-(3-chloro-2,2-diethylcyclobutyl)oxy-3-methylsulfonylbenzene

C15H21ClO3S — CID 66345990

IUPAC1-(3-chloro-2,2-diethylcyclobutyl)oxy-3-methylsulfonylbenzene
SMILESCCC1(CC)C(Cl)CC1Oc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C15H21ClO3S/c1-4-15(5-2)13(16)10-14(15)19-11-7-6-8-12(9-11)20(3,17)18/h6-9,13-14H,4-5,10H2,1-3H3
InChIKeyZRUFWCRGIAHIQX-UHFFFAOYSA-N
MW316.85 g/mol
LogP3.65
Rot. Bonds5

About 1-(3-chloro-2,2-diethylcyclobutyl)oxy-3-methylsulfonylbenzene

1-(3-chloro-2,2-diethylcyclobutyl)oxy-3-methylsulfonylbenzene (PubChem CID 66345990) has the molecular formula C15H21ClO3S and a molecular weight of 316.85 g/mol. Its IUPAC name is 1-(3-chloro-2,2-diethylcyclobutyl)oxy-3-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(3-chloro-2,2-diethylcyclobutyl)oxy-3-methylsulfonylbenzene
PubChem CID66345990
Molecular FormulaC15H21ClO3S
Molecular Weight316.85 g/mol
Exact Mass316.09
IUPAC Name1-(3-chloro-2,2-diethylcyclobutyl)oxy-3-methylsulfonylbenzene
SMILESCCC1(CC)C(Cl)CC1Oc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C15H21ClO3S/c1-4-15(5-2)13(16)10-14(15)19-11-7-6-8-12(9-11)20(3,17)18/h6-9,13-14H,4-5,10H2,1-3H3
InChIKeyZRUFWCRGIAHIQX-UHFFFAOYSA-N
XLogP3.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(3-chloro-2,2-diethylcyclobutyl)oxy-3-methylsulfonylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chloro-2,2-diethylcyclobutyl)oxy-4-methylsulfonylbenzene
CID 66345158
4-(3-chloro-2,2-diethylcyclobutyl)oxy-1-fluoro-2-(trifluoromethyl)benzene
CID 102747760
1,3,5-trichloro-2-(3-chloro-2,2-diethylcyclobutyl)oxybenzene
CID 66345754
1-(3-chloro-2-ethyl-2-methylcyclobutyl)oxy-3-(methoxymethyl)benzene
CID 66345395
2,2-diethyl-3-(3-methylphenoxy)cyclobutan-1-ol
CID 66367084
2,2-diethyl-3-(3-methoxyphenoxy)cyclobutan-1-ol
CID 66367495
3-(3-methylsulfonylphenoxy)cyclopentan-1-one
CID 79643685
1-(fluoromethoxy)-3-methylsulfonylbenzene
CID 68604841
1-ethyl-4-[3-(3-methylsulfonylphenoxy)azetidin-1-yl]piperidine
CID 178004852
3-(3-methylsulfonylphenoxy)benzenethiol
CID 155585061
1-(2,2-dimethoxyethoxy)-3-methylsulfonylbenzene
CID 66223828
2-(3-bromo-2,2-diethylcyclobutyl)oxynaphthalene
CID 66345277

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2,2-diethylcyclobutyl)oxy-3-methylsulfonylbenzene?
The IUPAC name of 1-(3-chloro-2,2-diethylcyclobutyl)oxy-3-methylsulfonylbenzene (CID 66345990) is 1-(3-chloro-2,2-diethylcyclobutyl)oxy-3-methylsulfonylbenzene.
What is the SMILES notation for 1-(3-chloro-2,2-diethylcyclobutyl)oxy-3-methylsulfonylbenzene?
The canonical SMILES for 1-(3-chloro-2,2-diethylcyclobutyl)oxy-3-methylsulfonylbenzene is CCC1(CC)C(Cl)CC1Oc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 1-(3-chloro-2,2-diethylcyclobutyl)oxy-3-methylsulfonylbenzene?
The InChIKey is ZRUFWCRGIAHIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO3S/c1-4-15(5-2)13(16)10-14(15)19-11-7-6-8-12(9-11)20(3,17)18/h6-9,13-14H,4-5,10H2,1-3H3.
What are the key properties of 1-(3-chloro-2,2-diethylcyclobutyl)oxy-3-methylsulfonylbenzene?
1-(3-chloro-2,2-diethylcyclobutyl)oxy-3-methylsulfonylbenzene has a molecular weight of 316.85 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2,2-diethylcyclobutyl)oxy-3-methylsulfonylbenzene is sourced from PubChem (CID 66345990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).